{1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride

• ChemBase ID: 260867
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: n1(nc(c2c1CCC2)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1nn(c2c1CCC2)c1ccccc1.Cl
• InChI: InChI=1S/C13H15N3.ClH/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,14H2;1H
• InChIKey: VJFHTPZYVRHBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride
• IUPAC Traditional name: {1-phenyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride
• Synonyms: {1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197253
• PubChem SID: 164316777
• PubChem CID: 45791644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5942417
• LogD (pH = 7.4): 1.044342
• Log P: 2.0380838
• Molar Refractivity: 65.2836 cm^3
• Polarizability: 25.44207 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%